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Implement NEO-DFT on host #92

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Implement NEO-DFT on host #92

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Commits on May 8, 2024

  1. Add swap files to .gitignore

    @aodongliu
    aodongliu committed May 8, 2024
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  2. change H slater radius and fix C++ syntax in trim_left

    @aodongliu
    aodongliu committed May 8, 2024
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  3. add neo rks/uks skeleton

    @aodongliu
    aodongliu committed May 8, 2024
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  4. pass another basis to the load balancer

    @aodongliu
    aodongliu committed May 8, 2024
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  5. set up gauxc to call neo_exc_vxc_local_work

    @aodongliu
    aodongliu committed May 8, 2024
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  6. attemp to create protonic shell list

    @aodongliu
    aodongliu committed May 8, 2024
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  7. try to evaluate protonic density

    @aodongliu
    aodongliu committed May 8, 2024
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  8. first attempt. Begin to debug

    @aodongliu
    aodongliu committed May 8, 2024
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  9. allow neo_eval_exc_exc to return 2 energies

    @aodongliu
    aodongliu committed May 8, 2024
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  10. correct some errors

    @aodongliu
    aodongliu committed May 8, 2024
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  11. fix factor of 2 in electronic EPC

    @aodongliu
    aodongliu committed May 8, 2024
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  12. refactor epc functional to be a enum class in GauXC. 

    This is for prepare for later implementation of EPC19
    @aodongliu
    aodongliu committed May 8, 2024
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  13. finished rebasing. Need to change function calls in neo. Non-working atm

    @aodongliu
    aodongliu committed May 8, 2024
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  14. fix issues to allow energy to match after rebase

    @aodongliu
    aodongliu committed May 8, 2024
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  15. add micro batch screening for protons

    @aodongliu
    aodongliu committed May 8, 2024
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  16. refactor the code after EPC to be electronic & protonic sequentially

    @aodongliu
    aodongliu committed May 8, 2024
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  17. add naive implementation of proton screening

    @aodongliu
    aodongliu committed May 8, 2024
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  18. allow electronic and protonic to use the same scratch space

    @aodongliu
    aodongliu committed May 8, 2024
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  19. clean up debug printing

    @aodongliu
    aodongliu committed May 8, 2024
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  20. fix issues after rebasing to newest master branch

    @aodongliu
    aodongliu committed May 8, 2024
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  21. revert local changes

    @aodongliu
    aodongliu committed May 8, 2024
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  22. remove epcfunctional enum in GauXC. Will add this in exchcxx

    @aodongliu
    aodongliu committed May 8, 2024
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  23. delegate to default LoadBalancerImpl constructor to initialize common… 

    … variables
    @aodongliu
    aodongliu committed May 8, 2024
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  24. check existance of protonic basis before returning its basis information

    @aodongliu
    aodongliu committed May 8, 2024
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  25. seperate neo_eval_exc_vxc function and the local driver to its sepera… 

    …te file
    @aodongliu
    aodongliu committed May 8, 2024
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  26. explicitly spell out 'protonic' for class variables and function argu… 

    …ments
    @aodongliu
    aodongliu committed May 8, 2024
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  27. adding neo functionality to test_xc_integrator

    @aodongliu
    aodongliu committed May 8, 2024
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  28. add second integration in test and revert H radius to GauXC default

    @aodongliu
    aodongliu committed May 8, 2024
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  29. adding neo unit tests

    @aodongliu
    aodongliu committed May 8, 2024
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  30. modify NEO UT ref data

    @aodongliu
    aodongliu committed May 8, 2024
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  31. remote protonic_shell_pairs() as it's not needed atm

    @aodongliu
    aodongliu committed May 8, 2024
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  32. remove unwanted changes

    @aodongliu
    aodongliu committed May 8, 2024
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  33. fix code after rebase

    @aodongliu
    aodongliu committed May 8, 2024
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  34. remove unwanted changes

    @aodongliu
    aodongliu committed May 8, 2024
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  35. update integration to be consistent with regular local work driver

    @aodongliu
    aodongliu committed May 8, 2024
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  36. edit code for benchmarking vs CQ

    @aodongliu
    aodongliu committed May 8, 2024
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  37. disable mpi to match cq default

    @aodongliu
    aodongliu committed May 8, 2024
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  38. attemp to add epcfunc pointer

    @aodongliu
    aodongliu committed May 8, 2024
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  39. epc is now done via exchcxx builtin

    @aodongliu
    aodongliu committed May 8, 2024
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  40. remove debug statements

    @aodongliu
    aodongliu committed May 8, 2024
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  41. fix logic bug where elec den overwrites prot den in epc

    @aodongliu
    aodongliu committed May 8, 2024
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  42. remove unwanted changes

    @aodongliu
    aodongliu committed May 8, 2024
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  43. update exchcxx version in cmake

    @aodongliu
    aodongliu committed May 8, 2024
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  44. modifying NEO tests

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    aodongliu committed May 8, 2024
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  45. modified tests to also be able to use epcfunctional

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    aodongliu committed May 8, 2024
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  46. fix problems

    @aodongliu
    aodongliu committed May 8, 2024
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  47. added epc tests

    @aodongliu
    aodongliu committed May 8, 2024
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  48. remove unwanted changes

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    aodongliu committed May 8, 2024
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Commits on Jun 4, 2024

  1. Merge remote-tracking branch 'upstream/master' into merge_neo

    @aodongliu
    aodongliu committed Jun 4, 2024
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  2. swap alpha/beta prot den after epc

    @aodongliu
    aodongliu committed Jun 4, 2024
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Commits on Jul 31, 2024

  1. Merge with master, GPU+NEO NYI

    @mikovtun
    mikovtun committed Jul 31, 2024
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